Short User Manual ()
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1. Title NiOnoLigandOhTF Author Administrator CLAUDIA Fille C Documents and Settings Riccardo Gusmeroli Documenti NiOnoLigandOhC4hxas rgs Creation 20 02 2004 18 47 Last Saved 20 02 2004 18 47 Spectra RME ba l Operazione completata LC a y Risorse del computer Figure 20 Index file of the documentation tree opened in the default HTML viewer 8 Software generalities Missing 1 1 Copyright 2001 2004 Riccardo Gusmeroli All rights reserved The software is a user friendly PC interface to the Atomic Multiplet Code written by R D Cowan LANL with extensions by B T Thole and others Porting from the original code to the PC compatible version is intrinsically prone to the arising of bugs Many of them have been found and removed by the author but others might still be present In case of results that are suspicious because undoubtedly contrasting physical expectations please contact the author enclosing the indicted workspace see 9 for contact informations The right to use the software free of charge is granted to scientific institution provided a reference to the code and its author is included in any publication it contributes to Any commercial use is instead prohibited without explicit authorization by the author The software is provided as is without warranty of any kind express or implied including but not limited to the warranties of merchantability fitness for a particular purpose and noninfringement2. Help x allslags tel u 2 6 o R r E 00 RCN Input Fil Input or E pe atte A Configure Show Set Arrangement 5 01 RCN2 a es Confgae _ Show Set Arrangement Input ustom E 02 RCG 8 Input HTML Use tape output of 01 RCN2 y Please run RCON2 Copyright 2001 2004 Riccardo Gusmeroli All Rights Reserved prowa_02_rcg_im txt Figure 11 RCG program main panel bers that appear in the input of Racer are X Xx and X this is easily remembered by looking at the BRANCH lines containing respectively 4 0 04 4 2 0 2 2 0 It will be useful to recall here the relations between the 10Dg Ds Dt and the X X420 and Xx X400 30 x 6Dq Dt X0 a X X220 V 70 x Ds In case of cubic Oh symmetry only the 10Dq parameter needs to be specified In this case the rela tionship between 10Dgq and X is x400 30 x 6Dq In practice in the case of Oh symmetry in order to specify the value of 10Dq in eV you must multiply it by 6 10 x v30 i e by 3 286335345 In the input file of the example the value given for X indicates that 10Dq was 1 eV Ds and Dt are 0 in the example The number that ends the BRANCH lines of the SPIN2 operators gives the value in eV of the magnetic exchange interaction Similar blocks are repeated for the initial ground and the excited final state The last block in the input file describes the transition in particular the symmetry of
3. In no event shall the author be liable for any claim damages or other liability whether in an action of con tract tort or otherwise arising from out of or in connection with Missing or the use or other dealings in Missing 9 Contact informations E RGAss Workspace Microsoft Internet Explorer la x File Modifica Visualizza Preferiti Strumenti Q Indietro v x E A re Cerca Se Preferiti A Multimedia E SE s iwi Indirizzo e C Documents and Settings Riccardo GusmerolilDocumenti NiO0XAS html gt Vai RGAss 03 RACER Results Workspace Collegamenti Workspace Properties Calls roy RCN Lines selected 43 Spectra plots and tables 2 Operazione completata E m Risorse del computer Figure 21 Postprocessed results of the Racer C4 calculation 9 Contact informations Comments suggestions and bug reports can be sent to Prof Claudia Dallera Dipartimento di Fisica Politecnico di Milano Piazza L Da Vinci 32 20133 Milano MI Email claudia dallera fisi polimi it References 1 R D Cowan The Theory of Atomic Structure and Spectra University of California Press 1981 2 P H Butler Point Group Symmetry and Applications Methods and Tables Plenum Press 1981 18
4. Racer Standard File 5 4 Racer program 9 General Numeric Parameters Output RCG input C ACG input not punched Number of subshell punched limited to 2 SLIZ output Print masimum output mit page restore and most printout Omt all but tinal punched card image J Omit all printout IDIF C Do not punch dipole cards f Select see documentation Figure 10 RCN2 Configuration Output panel input specifies the starting symmetry always spherical O3 and the desired symmetry for the system The available inputs are for calculations in the Oh O2 and C4h symmetry Note that for an absorption calculation you have to select among the options without TFluor these are the input files for emission calculations and will be explained later We give some details about the structure of the input shown in Fig 16 in order to enable the user of the programs to modify them The input always starts with Y The next line contains the name of the routine that is called Butler for absorption calculation and Racer for resonant inelastic X ray emission calculations The labels that fol low give the chain of the symmetries with their parities through which the calculations goes from the spherical to the final symmetry For more information on how to construct these chains you can refer to Chapter 12 in the book by P H Butler in Ref 2 The available inputs should to the job for most cases The following blocks describe th
5. Racer labelled 03 To that aim we click on the Results link under the section 03 RACER of the left frame obtaining the view in Fig 21 A brief description of the resulting page follows e A frame in the top section tells the symmetry of interest C47 in the example and the transforma tion chain used to reach it O3 Oy gt Day gt Cam e Under the label Triads a list of the transition matrices parsed can be found e In the Spectra frame the user can access the spectral data of interest In particular 1 Near the words Lines selected the number of spectral lines selected on the base of user provided parameters can be found The word selected points to a text based file with a list of all such lines 2 The statement Spectra plots and tables introduces the available plots The word plots points to a high quality PDF file containing all the generated plots in a print ready fashion Each plot can also be retrieved in a text based data file using the following links 8 Software generalities 17 3 RGAss Workspace Microsoft Internet Explorer File Modifica Visualizza Preferiti Strumenti Qe Ome O x 2 Jo Cerca 5 2 Preferiti A Multimedia E Aria Indirizzo el C Documents and Settings Riccardo GusmerolilDocumenti NiO0XAS html gt Yai Collegamenti gt RGAss RGAss 1 0 Workspace Copyright 2001 2004 Riccardo Gusmeroli All Rights Reserved Workspace Properties Workspace Properties Calls
6. the input file directly if needed 5 How to perform an X ray absorption calculation 3 2 Runs the external executable in batch mode grabbing the screen output messages any error mes sage and keeping trace of all the output data files 3 Rearranges all the grabbed data so that they are available to the user in separate windows of the main program After running all the required programs related to a specific calculation the user can access a postprocess phase where a series of useful plots are generated In particular this option is available via the export to an HTML archive a web ready hierarchical document is created with links to a summary of the input output data of each call and to high quality PDF plots and plot ready raw files of spectra and other useful functions 5 How to perform an X ray absorption calculation This section details which steps must be followed to perform a calculation of X ray absorption in the case where the initial and the final state are characterized by one configuration only 5 1 RCN program The program RCN allows to define the configurations of the initial and final states of the transition To call it use the Add RCN call command from the Application menu bar or the N button see Fig 2 Use the Configure button to define the configurations of the initial and final state of the transition Each CT la x File Applications Settings Tools Help x aalus y IE m N 2 c 9 RIT a
7. trout Input File z Inp a Generated by GASS Configure Show Set Arrangement C Custom uo Ela uf a AN 2 5e 8 le 11 2 0009060 Le D Jl 6 1 Copyright 2001 2004 Riccardo Gusmeroli All Rights Reserved Loot cool prova_OO_rcn_in txt Figure 2 RCN program main panel configuration is called Card for obvious historical reasons To create a configuration card use the New button from the screen shown in Fig 3 Under the General tab you must specify the element and can give a label to the element that you are investigating for instance Ni2 see Fig 4 Do not worry about all the other parameters they are fine as they are Under 5 1 RCN program 4 MM RCN Configuration O x RCN Robert D Cowan Copyright Los Alamos National Laboratory and U S Government Parameters Show set arrangement Configuration Cards Card Action Element Element label Config label Parity Delete Duplicate Configure a Figure 3 RCN Configuration panel Propriet RON Card 7 x General Configuration Atomic Number MAMA Spectrum Number Element and lon Stage BCD label Niz Generate Outer boundary of the atom at mesh point All radial functions with serial number equal to or less than are held frozen None Begin immediately via HFA method ALFMIN x j i ALF MAS E Figure 4 RCN General tab in the Configuratio
8. Missing 1 1 Short User Manual Riccardo Gusmeroli and Claudia Dallera Copyright 2004 2007 Riccardo Gusmeroli and Claudia Dallera All Rights Reserved CONTENTS Contents 1 Introduction 2 Installation procedure 3 Initial settings 4 Structure of Missing 5 How to perform an X ray absorption calculation 8 9 Ol RENDON et ane eet aos Sale ee ee O82 RENZ PIOTTA cationes de dba om aS S9 RUE Pros rata ad ab eek ee O Di Racer Prop ranas gan a YS ee a S ee ees How to perform a resonant X ray emission calculation 6 1 RCN program Or KXES ea 44 8 ABA ae ee wa EGS SS ES 6 2 RENZ procram for RAES ae ea Bm a Mo eh ee Rea ea ea a E 6 0 REG POS tan fOr RAES eha RE Ae iO Data postprocessing Software generalities Contact informations Bibliography II 17 18 18 1 Introduction 1 This document is an introductory guide to the use of the Personal Computer interface to the atomic multiplet code based on Cowan s programs The name of the interface program is Missing Multiplet Inner Shell Spectroscopy INterface GUI please note that the code was formerly named RGAss and that the screenshots contained in this manual were taken before the official name was given The programs that are accessed through the interface are listed here below together with the name of the people who developed the codes All programs listed above can be downloaded from the website http www esrf fr UsersAndScience Experiments TBS SciSo
9. RANCH 2 gt O 2 gt O U O OPER SPINZ BRANCH 1 gt O 1 gt O G 0 15 ACTOR 1 MULTIPOLE TRANSI PRINTTRANS 5 OPER MULTIPOLE BRANCH 1 gt O 1 gt i gt 1 1 00 ACTOR O MULTIPOLE TRANSI PRINTTRANS 5 OPER MULTIPOLE BRANCH 1 gt 0 1 gt 0 gt 0 1 0 h Copyright 2001 2004 Riccardo Gusmeroli All Rights Reserved j prova_03_racer_in txt Figure 16 Racer standard input which are meaningful also when the program has ended with errors the section starting with REP RESENTATIONS not far from the beginning contains all branches for the specified symmetry As is clear from the standard inputs branchings of the HAMILTONIAN actor must end with 0 branchings of the MULTIPOLE actors start with 1 the representation of the dipolar light operator in spherical symmetry and end with the same symmetry as the operator i e 1 for the light operator q 1 and so on The branches representation listed in that file can be very helpful when trying to deal with a new symmetry After successufully running the Racer calculation you can export the results through the button located to the right of the exclamation mark or through the Export as HTML command in the File menu item as detailed in 7 The parameters that define the generated spectrum must be defined through the HTML button on the main screen The panel opened by the HTML button Fig 17 has two tabs the General tab defines self explanatory parameters very similar to
10. arameters tab of the Configuration of RCN2 vaules ending with 0 indicate the average energy ending with 1 indicate the Slater parameter of type F l l with 2 the Slater parameter F 1 l with 3 the Slater parameter G 1 1 and with 4 the Slater parameter R l lj l 14 that is used only in those cases where interaction among different configuration in the same state is used The Configure button has many tabs of which we address only the General and the RME ones The Printout 1 Printout 2 and Printout 3 tabs do not need to be modified and the Rearrange tab will be detailed later when describing how an X ray emission calculation is performed The General shown in Fig 13 is to be used in cases that are slightly more sophisticated than the example that we are giving here i e in the cases where interaction among different configurations must be taken into account So if the initial state referred to as First parity lower level or the final state Second parity upper level is made up by more than one of the configurations listed in RCN this must be declared in the Transitions to be included box We do not detail here the other boxes which are not of broad use apart from the Coupling box that allows to select between LS and JJ coupling The RME tab RME stands for Reduced Matrix Elements is extremely important and is needed in all cases where the calculations are performed in non spherical symmetry This tab is shown in Fig 14 Th
11. ater integrals and 1 for the spin orbit factor Note that the order in which these parameters are listed is used to identify them as they appear in the input of RCG see following section The Output tab Fig 10 does not require to be modified 5 3 RCG program The program RCG receives as input the output from program RCN2 and computes the eigenvectors and eigenvalues of the specified configurations If the calculation is performed in spherical symmetry we explain later how to defien the symmetry then it will also compute the absorption spectrum Otherwise 5 3 RCG program 7 Propriet RCN xj General Numeric Parameters Output Overlap integrals multiplication Multiply radial multipole integrals Electric quadrupole radial integrals computation First Parity Second Parity Figure 8 RCN2 Configuration General tab it will produce the input for the next step To call the program use the Add RCG call command from the Application menu bar or the G button The main panel will appear as in Fig 11 if you have not run the previous programs Otherwise it will look as in Fig 12 The input that appears in the panel is the output of RCN2 As anticipated in the description of the RCN2 parameters the values listed after each configuration are the average energy the Slater integrals and the spin orbit parameter They are identified by the last digit that corresponds to the order in which they are listed in the Numeric P
12. by R D Cowan accepts radial wavefunctions for one or more different configura tions of one or more atoms or ions from either RCN and for each atom calculates various two configuration radial integrals overlap integrals Pa Pwy configuration interaction Coulomb in tegrals R and spin orbit integrals C 1n 1 and radial electric dipole and electric quadrupole inte grals RCG 1 by R D Cowan computes the angular factor of various matrix elements involved in the theory of atomic structure and spectra It computes the XAS spectrum in spherical symmetry RACER 2 by B T Thole calculates all the required quantities involved in point group calcu lations It computes the XAS spectrum in lower symmetry when the initial and final state are characterized by one configuration only TotalFluor by B T Thole H Ogasawara M A van Veenendaal P Ferriani and C M Bertoni computes Hamiltonians and Transition matrices in lower symmetry It computes the XAS spec trum in lower symmetry in cases of interacting configurations as well as Resonant Inelastic X ray Emission Spectra The sequence of the required calls together with the provided options and data are collected in a so called workspace which can be stored in a file with extension rgs When a workspace is runned Missing executes the external calls following three main steps lle Builds an input file on the base of user options and data the user is also allowed to give
13. e terms that must be added to the spherical hamiltonian are specified here in form of Operators the Shell operator allows to specify the particular symmetry cubic Oh tetrahedral C4h of the system The Spin operator is required to specify the presence of an exchange split field The procedure to include those operators in the calculation is the following 5 4 Racer program 8 General Mumerc Parameters Output Eav of 1t configuration E kK E ffective operator parameter alpha Scale factors for Slater integrals Fk li lil os Note values must be dl In 0 01 0 39 and Tetai 100 only 2 digits after the decimal point are FIA 0 8 allowed Values 1 and 0 001 are also GEM DS accepted R k t 1 00 Figure 9 RCN2 Configuration Numeric Parameters panel Choose the operator through the Add button Check the box corresponding to the parity i e the initial or final state or both and orbital on which the operator should act The order of the orbitals corresponds to the one listed in the input of RCN You will need to modify the numbers in the following lines of the panel in some special cases the minimum and maximum values of J for Crystal Field matrix elements calculation are 4 most of the time but might be 2 and 6 in some cases as the one of the present example We will give some hint about this point in the section 5 4 The Pole values of the Interaction matrix elements calculation ar
14. e always 1 for transitions governed by electric dipole operators they would be 2 for quadrupolar transitions Finally the number after Number of interacting shells indicates that only for the specified number of shells in each state the Slater integrals and spin orbit parameters will be included in the calculation Further shells will be considered to be continuum or ligand shells If some operators have been chosen in the RME tab then the calculation must continue with the Racer program In the case of a system that is well described in spherical symmetry the calculation ends when running RCG After this the spectra can be generated and viewed through the button located to the right of the exclamation mark or through the Export as HTML command in the File menu item as detailed in 7 The parameters that define the generated spectrum must be defined through the HTML button on the main screen if only the HTML parameters are changed there is no need to re run the calculation exporting is enough The same holds for the Racer program 5 4 Racer program The Racer program comes after the RCG program The call can be added only when Operators have been selected in RCG as explained in the previous section you will get an error otherwise The input of Racer is loaded through the Load Standard File button Fig 15 The button gives access to a number of inputs for calculating the spectra in different symmetries Each item of the Load
15. e error message PIPPPO Italian for Foo this tells you that the input needs to be modified Side warning the names following ACTOR are labels that can be chosen freely We suggest however to make as little as possibile modifications to the input we provide in order to reduce the risk of mistakes The names following OPER cannot be chosen freely Important hint As might be clear by now building the input of Racer for instance for a new symme try not listed among the standard input files is not without risk Especially the construction of the BRANCH lines from scratch can be tricky Of great help can be the Tape Output of Racer some part of 6 How to perform a resonant X ray emission calculation 13 18 x File Applications Settings Tools Help x asme tu n 2 6 9 Rr r i aS ae re de dbu RGA Load Standard File d 01 RCN2 A enerated by ss 8 Input Custom E 02 RCG gT Input HTML Take RME from 02 RCG y E 03 RACER pe Imput ACTOR O HAMILTONIAN GROUND PRINTEIG OPER HAMILTONIAN BRANCH O gt O O gt O gt O E OPER SHELLZ BRANCH 4 gt D O gt O gt OF 3 286335345 BRANCH 4 0 2 gt O gt 0 0 0 BRANCH 2 gt O 2 gt 0 gt OF lt i OPER SPINZ BRANCH i gt 0 i gt 0 gt 0 0 15 ACTOR O HAMILTONIAN EXCITE PRINTEIG OPER HAMILTONIAN BRANCH O gt O O gt O 0 0 OPER SHELLZ BRANCH 4 gt 0 O gt OF O 3 286335345 BRANCH 4 gt 0 2 gt O 0 0 0 B
16. e structure of the Hamiltonian for the ground and excited state With reference to FigureXXX the Hamiltonian ACTOR having symmetry 0 in Butler s notation is com posed by three OPERators HAMILTONIAN SHELL2 and SPIN2 that refer respectively to the spherical part of the Hamiltonian to the Crystal Field part and to the magnetic exchange interaction part Note that the operators SHELL and SPIN end with a number this number indicates the shell on which the operator acts and must correspond to the number specified in the RME tab of the input of RCG After each operator comes the keyword BRANCH followed by a list of symbols intercalated by gt num bers These symbols express the symmetry in Butler s group notation through which the system is transformed from the initial spherical to the final desired symmetry tetrhaedral C4H in the present ex ample Numbers not followed by a or sign indicate multeplicity 0 means 1 The last number of each BRANCH line indicates the strength of the operator The number that ends the BRANCH lines of the SHELL operators is related to the Crystal Field parameters 10Dq Ds and Dt These are among the most important parameters you want to include in the calculation so they deserve some precise practical information on how to use them in the case of C4H calculation like the present one 10Dq Ds and Dt are specified separately The num 5 4 Racer program 10 CA 18 x File Applications Settings Tools
17. ft where the present manual can also be found 1 Introduction In order to perform an Atomic Multiplet calculation several programs must be called subsequently For each of them we provide the printout of the screen with the explanation of the parameters that must be the defined by the user Many parameters do not need to be adjusted unless in very special cases For these parameters that are not detailed in the present manual we refer the reader to the original manual by Robert Cowan that can be downloaded from the site Before starting with the use of the programs some options can be defined through the menus This is detailed in section 1 When the calculation is finished the results can be exported to be viewed as detailed in section How to look at results 2 Installation procedure 1 2 3 4 5 Obtain the package rgass zip from the Web site http www esrf fr UsersAndScience Experiments TBS SciSoft Unzip the package with your favourite unzip software to a folder called rgass or any other name Go to folder rgass Double click on Missing exe In Tools menu item click on the Install shell extensions command so that the Missing program is automatically loaded when double clicking on a rgs file Again in Tools menu item click on the Re install RCG command 3 Initial settings The files created through Missing are called Workspaces and have the extension rgs The initial page of the program Fig 1 all
18. is is done by performing an additional step in the calculation We here explain the whole program sequence in fact all programs detailed before must be used in a sligthly different way as three states initial intermediate final must be specified We will explain here only the differences with respect to absorption calculation 6 1 RCN program for RXES The only difference with respect to the case of absorption calculation is that three configurations must be specified Take care that the order in which they must be specified is Initial Intermediate Final This is all for this program 6 2 RCN2 program for RXES This program does not require any additional information to what give in the section devoted to ab sorption calculation 6 3 RCG program for RXES In RCG some more parameters must be given in the Configure button as anticipated the Rearrange tab plays a role here the role of the declared configurations must be specified In the given example the ground state contains the first configuration the intermediate state is the third configuration and the final state is the second configuration in case of state with multiple interacting configurations the panel allows to specify groups of configurations The lower block the one referring to TFluor calculations only 7 Data postprocessing 15 Proprieta Racer HTML mae General Operators Spectrum UL Spectrum z Spectrum 03 Load C4H L R Spectrum 04 S
19. n panel the Configuration tab you now specify the occupation numbers of all orbitals involved in the transition and can give it a label like 2p6 348 see Fig 5 When you have specified all configurations press OK You can verify that the configurations that you have created are possible initial and final states of a dipole transition by looking at their parity either the color of the arrow at the most left side or the Parity column The Show set arrangment button tells you whether the configurations have the same ionization state To modify a configuration card click on it and use the Configuration button You can change the order of the created configurations by using the up and down arrow buttons Finally the Parameters button gives access to a large number of parameters that determine the accuracy of the calculation They give origin to all the numbers that apear in the first row of the input Some of 5 1 RCN program 5 Propriet RON Card x General Configuration Orbital specication and occupation Configuration BCD i E E i m m E a ie eiii lle 2p6 add Free electron a Oo a e l 41 fF Kinetic Energy Py L L 4 oF 4 pr Figure 5 RCN Configuration tab in the Configuration panel them are self explanatory many are not You should not need to change them In case you really wish to know their meaning and effect you are welcome to refer to Cowan s original ma
20. ns workspace general informations this latter document is replaced by the desired data document when the user clicks on a link on the right Items corresponding to each call include three fixed data files namely Input Screen and Tape and other application specific ones e Input contains all the parameters and the data provided by the user together with the formatted 7 Data postprocessing 16 E NiOnoLigandOhC4hXAS RGAss 1 0 o 18 x File Applications Settings Togam Help x ajsjuls fla ln 216 9 R r EE 00 RCN i eT Input 2 Screen Output 2 Tape Output 240 01 Rcnz fF Input 2 Screen Output PE Tape Output Land Screen Output ll Tape Output 2 RME H E 03 RACER Input oy Screen Output i ed Tape Output 2 RME 04 RCG fg Input 2 Screen Output 2 Tape Output A RME a 05 RACER 8 Input QJ Screen Output AJ Tape Output oe RME Copyright 2001 2004 Riccardo Gusmeroli All Rights Reserved Figure 19 Workspace at the end of a run command The red circle highlights the Export as HTML button input file generated e Screen shows the messages printed on the screen during program execution e Tape contains all the human readable genrated tapes e Results where applicable links to all the post processed data such as wavefunctions and spectra In our case we are interested to the absorption spectra in C4 symmetry which in turn was generated by the call to
21. nuals Now you can press the Done button You should see something similar to Fig 6 E RCN Configuration O x RCN Robert D Cowan Copyright Los Alamos National Laboratory and U S Government Parameters Show set arrangement Configuration Cards Card Action Card Element Element label Config label New E 0001 Ni Nickel Ni2 2p6 3d8 Even Delete 5 0002 Ni Nickel Ni2 2p5 3d9 Odd Duplicate Figure 6 REN Configuration panel after creation of configuration One more button that is present in most of the program calls is the HTML button This button is to definy the format and content of the HTML output When you have performed all the detailed steps run the program either through the Run command in the Applications menu or through the button with the exclamation mark It is not mandatory to run each program separately and you could run everything at the end when all programs have been defined However it is better if you do it at each step in fact by doing so you will be able to see the input created by each program for the following program and to follow better the instructions 5 2 RCN2 program 6 5 2 RCN2 program The program RCN2 computes the average energies the radial integrals and the spin orbit parameters of the electornic configurations defined in RCN To call the program use the Add RCN2 call command from the Application menu bar or the 2 button
22. ows to create a new Workspace to open an existing one and to save the active Wrokspace Duplicating an existing workspace must be made from outside the program infact the Save as command is not active The calls to the programs and their activation can be made from the Application menu item as well as from the buttons located below The Settings menu item gives access to settings that affect the calculation and the export of the results that can also be accessed from within the call to each separate program They will therefore be detailed in the section dedicated to the specific program General note Missing allows to input the parameters through a user friendly interface However it also allows to edit the input file as in the origianl version To do this check the Custom checkbox in the upper left part of the screen that appears for each program call 4 Structure of Missing Missing is organized as a collection of chained calls to external scientific packages In particular it is able to manage the following applications 4 Structure of Missing 2 laxi Fie Applications Settings Tools Help x asla el EN 2 Gl9 RIF Copyright 2001 2004 Riccardo Gusmeroli All Rights Reserved Figure 1 Empty workspace RCN 1 by R D Cowan calculates single configuration radial wavefunctions P r for a spher ically symmetrized atom via homogeneous differential equation approximations to the Hartree Fock method RCN2 1
23. pectrum 05 Load BLANK Spectrum 06 Spectrum 07 Spectrum 08 Spectrum 0 Spectrum 01 fo 33333 fo jo 333338 1 _ Clear fo 33333 fi Figure 18 Racer Operators tab in the HTML button gives the right format to the input RCG input in view of an RXES calculation in fact in the input file for RCG the 7 Data postprocessing When all the calls involved in a calculation are executed the user can access a postprocessing phase via the button Export as HTML Fig 19 This generates a sort of workspace documentation containing a summary of all input parameters and data all the output generated by the called applications and a number of plots of physical quantities of interest such as wavefunctions and spectra To exemplify the procedure we choose the workspace generated in the NiO XAS example of section 5 Fig 19 Once the Export as HTML button is pressed a dialog window asks the user for the filename with extension html of the main documentation file In this context we choose the name NiOXAS html Missing will then create an index file called NiOXAS html and a folder called NiOXAS_files containing all the indexed files As soon as the data are stored the documentation tree is also opened in the default HTML viewer of the system Fig 20 The documentation window is organized in two tiled frames the left frame contains an index of all the workspace calls and links to corresponding data files while the right one contai
24. see Fig 7 In this program you can set some parameters e x File Applications Settings Tools Help x als als ME HINI 2IGI9 RI T iir ips dimelo Confi Show Set A t amp ae azn onfigure ow Set Arrangement 01 RCN F Generated by RGAss 3 Input Custom TT Plane wave Borm calculations in RCG Use binary file from 00 RCN g5inp 0 000 o 00000000000 NA 0 Copyright 2001 2004 Riccardo Gusmeroli All Rights Reserved Loot cool prova_O1_rcn2_in txt Figure 7 RCN2 program main panel that influence the calculation performe in the subsequent steps this is done through the The program RCN allows to define the configurations of the initial and final states of the transition To call it use the Configure button The General tab Fig 8 defines whether the radial integrals are multiplied by the overlap integrals and whether the inetgrals needed for the computation of an electric quadrupole transition should be calcu lated The Numeric Parameters tab Fig 9 is particularly important It defines the factor for rescaling the Slater integral values with respect to their atomic value in order to simulate the effect of the intra atomic correlation not accounted for in the HartreeFock approximation F l 1 FE L li G li lj and R 1 1 1 1 are the Slater integrals involving different shells is the spin orbit parameter The normally used values of the rescaling factors are 0 8 for the Sl
25. st lt configurations Second parityupper level include first configurations Interactions among successive configuration First parity Second parity Magnetic dipole transitions First parity Second parity Coupling fe 15 Figure 13 RCG Configuration General tab give rise to the absorption The symbols following the keyword ACTOR indicate the symmetry and 5 4 Racer program 12 General Printout 1 Printout 2 Printout 3 Rearrange FAME Operators Select operators in the left panel For each operator indicate the panty and the shell where it should apply 00 SHELL Shell 1 So a AA g E T 8 Party1 fh TT TD TT Paip2 Tr A TO fF fF fo TT Add Delete Crystal Field matrix elements for 4 4 q pole lt Interaction matrix elements for 1 Mumber of interacting shells a Figure 14 RCG Configuration RME tab Load Racer Standard File x C 03 gt 02 Cancel C 03 gt C4H f 03 C4H TFluor C 03 gt OH TFluor o Figure 15 Racer Load Standard File input parity of the transition operator the symmetry of the light in an electric dipolar transition is described by three components usually referred to as q which take the value 1 0 1 The sign that follows indicates that the dipolar transition operator has odd parity Warning if the input contains names that are not recognized by the Racer program the Screen Output will show th
26. the operators that 5 4 Racer program 11 mms 1o Fie Applications Settings Tools Help x2 SE 00 RCN hd Er al em n 2 6 9 R T Input File 2 Input P a rS Show Set Arrangement AJ Screen Output Custom AJ Tape Output EJ 01 RENZ Input HTML Use tape output of 101 RCN2 y AJ Screen Output Tape Output 10 INTER 8 4 E 02 RCG 10 IUMIN 4 ES Input 10 IUMAX 4 AJ Screen Output 10 IRNO 1 3 Tape Output 10 IRXO 1 AJ RME 10 SHELLO3000000 03 RACER 10 SPINO3000000 gT Input O 8065 47800 0000000 AY Screen Output J m a e a a 0000000 6 00 8065 4780 00000007 6 0 0 B Tape Output p6 d8 s0 s0 s0 s0 s0 80 Ni2 2p6 3d8 41339 725 0 0000 m besa p5 d9 s0 s0 s0 s0 50 50 Ni2 2p5 3d9 40479 523 0 0000 E input NiZ 2p6 3d8 4 0 0000 9 7861 6 0781 0 0832 0 0000hr80998080 E screen Output Ni2 2p5 3d9 6 860 2010 11 5072 0 1022 6 1763 4 6264hr80998080 i E Tape Output 2 6324 23 RME Ni2 2p6 3d8 Ni2 2p5 3d9 0 1843381 2p r1 3d 1 0000hr 36 100 E 05 RACER 299999993 E Input 1 AJ Screen Output AJ Tape Output 3 RME Copyright 2001 2004 Riccardo Gusmeroli All Rights Reserved L001 COD1 NiOnoLigandOhC4hxAS5_04_rcg_in txt Figure 12 RCG program main panel completed with input General Printout 1 Printout 2 Printout 3 Rearrange RME Transitions to be included First parity lower level include fir
27. those of the RCG program The often forgotten Operators tab Fig 18 allows to define how the elementary spectra are combined to build the final re sults The Load C4H LZR button loads the 7 most used combinations that appear in the bottom part of the panel Blank spectra allow to define any other possible combination If no spectral combination is defined no spectrum will be computed As already said in the RCG program section if only the HTML parameters are changed there is no need to re run the calculation exporting is enough 6 How to perform a resonant X ray emission calculation This section explains how to calculate resonant X ray emission spectra RXES We underline that this part is for resonant spectra in fact for non resonant i e fluorescent spectra good results can be obtained by performing a reversed X ray absorption calculation where the excited state is the initial state and the final state is the less excited state in the transition In the resonant case the Kramers Heisenberg formula 6 1 RCN program for RXES 14 Proprieta Racer HTML wales General Operators Ai 050 el Plot Points 1000 4 blank to skip this spectrum Lorentzian broadening Default HiH O4 ev Details Gaussian broadening FHM 0 05 ew Initial state Label Final state Label Energy of initial state ey Shift ey Scale Temp DE Energy Range Figure 17 Racer General tab in the HTML button must be included Th
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